N-(furan-2-ylmethyl)-4-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide

C25H25N3O4 — CID 3237967

IUPACN-(furan-2-ylmethyl)-4-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide
SMILESCc1ccccc1Cn1c(=O)n(CCCC(=O)NCc2ccco2)c(=O)c2ccccc21
InChIInChI=1S/C25H25N3O4/c1-18-8-2-3-9-19(18)17-28-22-12-5-4-11-21(22)24(30)27(25(28)31)14-6-13-23(29)26-16-20-10-7-15-32-20/h2-5,7-12,15H,6,13-14,16-17H2,1H3,(H,26,29)
InChIKeyPCKOPUQMMITXDM-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.21
Rot. Bonds8

About N-(furan-2-ylmethyl)-4-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide

N-(furan-2-ylmethyl)-4-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide (PubChem CID 3237967) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide
PubChem CID3237967
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC NameN-(furan-2-ylmethyl)-4-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide
SMILESCc1ccccc1Cn1c(=O)n(CCCC(=O)NCc2ccco2)c(=O)c2ccccc21
InChIInChI=1S/C25H25N3O4/c1-18-8-2-3-9-19(18)17-28-22-12-5-4-11-21(22)24(30)27(25(28)31)14-6-13-23(29)26-16-20-10-7-15-32-20/h2-5,7-12,15H,6,13-14,16-17H2,1H3,(H,26,29)
InChIKeyPCKOPUQMMITXDM-UHFFFAOYSA-N
XLogP3.21
TPSA86.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-4-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide?
The IUPAC name of N-(furan-2-ylmethyl)-4-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide (CID 3237967) is N-(furan-2-ylmethyl)-4-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide?
The canonical SMILES for N-(furan-2-ylmethyl)-4-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide is Cc1ccccc1Cn1c(=O)n(CCCC(=O)NCc2ccco2)c(=O)c2ccccc21.
What is the InChIKey of N-(furan-2-ylmethyl)-4-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide?
The InChIKey is PCKOPUQMMITXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-18-8-2-3-9-19(18)17-28-22-12-5-4-11-21(22)24(30)27(25(28)31)14-6-13-23(29)26-16-20-10-7-15-32-20/h2-5,7-12,15H,6,13-14,16-17H2,1H3,(H,26,29).
What are the key properties of N-(furan-2-ylmethyl)-4-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide?
N-(furan-2-ylmethyl)-4-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide has a molecular weight of 431.49 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]butanamide is sourced from PubChem (CID 3237967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).